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

• ChemBase编号: 368127
• 分子式: C18H24N10O
• 平均质量: 396.44956
• 单一同位素质量: 396.21345544
• SMILES: c1(n(nnn1)CCCC(=O)NCc1nc([nH]n1)N)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(NCc1n[nH]c(n1)N)CCCn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C18H24N10O/c19-18-21-15(22-24-18)10-20-17(29)6-3-8-28-16(23-25-26-28)12-27-9-7-13-4-1-2-5-14(13)11-27/h1-2,4-5H,3,6-12H2,(H,20,29)(H3,19,21,22,24)
• InChIKey: WHCKUTZSSBUWDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-amino-1H-1,2,4-triazol-3-yl)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-amino-1H-1,2,4-triazol-3-yl)methyl]-4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]butanamide
• 别名: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-4-[5-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-1H-tetrazol-1-yl]butanamide

理论计算性质

JChem

• Acid pKa: 8.383693
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -1.0978075
• LogD (pH = 7.4): 0.2003867
• Log P: 0.1873032
• 摩尔折射率: 122.7429 cm^3
• 极化性: 40.196846 Å^3
• 极化表面积: 143.53 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: 7
• 质子供体: 3
• Log P: -0.53
• LOG S: -2.95
• 极化表面积: 143.53 Å^2
• 可自由旋转的化学键: 8