4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}butanamide

• ChemBase编号: 758658
• 分子式: C18H29N9O
• 平均质量: 387.48256
• 单一同位素质量: 387.24950659
• SMILES: c1(n(nnn1)CCCC(=O)NCc1n2c(nn1)CCC2)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)NCc1nnc2n1CCC2
• InChI: InChI=1S/C18H29N9O/c1-14-6-10-25(11-7-14)13-17-22-23-24-27(17)9-3-5-18(28)19-12-16-21-20-15-4-2-8-26(15)16/h14H,2-13H2,1H3,(H,19,28)
• InChIKey: AJXCHASXLTWJFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}butanamide
• IUPAC传统名: 4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}butanamide
• 别名: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-tetrazol-1-yl}butanamide

理论计算性质

JChem

• Acid pKa: 13.037616
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.2187617
• LogD (pH = 7.4): -0.90752524
• Log P: -0.7824875
• 摩尔折射率: 119.6961 cm^3
• 极化性: 39.72396 Å^3
• 极化表面积: 106.65 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: 1
• Log P: -0.42
• LOG S: -2.98
• 极化表面积: 106.65 Å^2
• 可自由旋转的化学键: 8