N-cyclopropyl-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase编号: 792929
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1ccc(Cn2nnnc2)cc1)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1c(C)nn(c1C)C)c1ccc(cc1)Cn1cnnn1
• InChI: InChI=1S/C19H23N7O/c1-13-18(14(2)24(3)21-13)11-26(17-8-9-17)19(27)16-6-4-15(5-7-16)10-25-12-20-22-23-25/h4-7,12,17H,8-11H2,1-3H3
• InChIKey: FLOPCXBEIRYUHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]benzamide
• IUPAC传统名: N-cyclopropyl-4-(1,2,3,4-tetrazol-1-ylmethyl)-N-[(trimethylpyrazol-4-yl)methyl]benzamide
• 别名: N-cyclopropyl-4-(1H-tetrazol-1-ylmethyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3219352
• LogD (pH = 7.4): 1.3239803
• Log P: 1.3240064
• 摩尔折射率: 127.4874 cm^3
• 极化性: 37.92626 Å^3
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.82
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 6