N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 657071
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NCCCN1c2c(CC1)cccc2
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCCCN1CCc2c1cccc2
• InChI: InChI=1S/C20H28N6O/c21-16-6-8-17(9-7-16)26-14-18(23-24-26)20(27)22-11-3-12-25-13-10-15-4-1-2-5-19(15)25/h1-2,4-5,14,16-17H,3,6-13,21H2,(H,22,27)/t16-,17+
• InChIKey: CWLNSPBWBRGLJT-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[3-(2,3-dihydroindol-1-yl)propyl]-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.747386
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2898787
• LogD (pH = 7.4): -0.9447635
• Log P: 1.6250757
• 摩尔折射率: 117.9553 cm^3
• 极化性: 40.009033 Å^3
• 极化表面积: 89.07 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: 4
• 质子供体: 2
• Log P: 0.95
• LOG S: -2.7
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 6