N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-4-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide

• ChemBase编号: 625273
• 分子式: C23H30N8O
• 平均质量: 434.5373
• 单一同位素质量: 434.25425762
• SMILES: c1(n(nnn1)CCCC(=O)N(Cc1n[nH]c(c1)C1CC1)C)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N(Cc1n[nH]c(c1)C1CC1)C)CCCn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H30N8O/c1-29(15-20-13-21(25-24-20)18-8-9-18)23(32)7-4-11-31-22(26-27-28-31)16-30-12-10-17-5-2-3-6-19(17)14-30/h2-3,5-6,13,18H,4,7-12,14-16H2,1H3,(H,24,25)
• InChIKey: DLXRGTAMGIUEEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-4-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-methylbutanamide
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-4-[5-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-1H-tetrazol-1-yl]-N-methylbutanamide

理论计算性质

JChem

• Acid pKa: 14.068045
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.054878596
• LogD (pH = 7.4): 1.3792711
• Log P: 1.5091629
• 摩尔折射率: 136.602 cm^3
• 极化性: 46.45287 Å^3
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.66
• LOG S: -4.37
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 9