N-cyclopropyl-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 444474
• 分子式: C20H32N8O
• 平均质量: 400.52108
• 单一同位素质量: 400.26990768
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)Cn1c(nnn1)CN1CCC(CC1)C)C1CC1
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)N(C1CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H32N8O/c1-14-7-9-26(10-8-14)12-19-21-23-24-28(19)13-20(29)27(17-5-6-17)11-18-15(2)22-25(4)16(18)3/h14,17H,5-13H2,1-4H3
• InChIKey: BGWNDRDBOAZRRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.37960947
• LogD (pH = 7.4): 0.53057855
• Log P: 0.5718822
• 摩尔折射率: 136.2635 cm^3
• 极化性: 42.322395 Å^3
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.11
• LOG S: -1.34
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 7