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

• ChemBase编号: 491942
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(n(nnn1)CCCC(=O)NCC1CC1)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(NCC1CC1)CCCn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H26N6O/c26-19(20-12-15-7-8-15)6-3-10-25-18(21-22-23-25)14-24-11-9-16-4-1-2-5-17(16)13-24/h1-2,4-5,15H,3,6-14H2,(H,20,26)
• InChIKey: IOTGLWXYQMAGQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.3928585
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.121558696
• LogD (pH = 7.4): 1.2027143
• Log P: 1.3326045
• 摩尔折射率: 113.5264 cm^3
• 极化性: 38.284897 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.11
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 8