N-[3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 377696
• 分子式: C17H26ClN7O
• 平均质量: 379.88764
• 单一同位素质量: 379.18873617
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCCCn1nc(c(c1C)Cl)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C17H26ClN7O/c1-11-16(18)12(2)24(22-11)9-3-8-20-17(26)15-10-25(23-21-15)14-6-4-13(19)5-7-14/h10,13-14H,3-9,19H2,1-2H3,(H,20,26)/t13-,14+
• InChIKey: CLKGBVLTMBAGMX-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-[3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.747239
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0178301
• LogD (pH = 7.4): -1.7290899
• Log P: 0.8399595
• 摩尔折射率: 123.6665 cm^3
• 极化性: 38.289505 Å^3
• 极化表面积: 103.65 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: 2
• Log P: 1.0
• LOG S: -2.82
• 极化表面积: 103.65 Å^2
• 可自由旋转的化学键: 6