N-(propan-2-yl)-1-[(1s,4s)-4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 715783
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](NCc2cc3c(OCCO3)cc2)CC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)NCc1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C21H29N5O3/c1-14(2)23-21(27)18-13-26(25-24-18)17-6-4-16(5-7-17)22-12-15-3-8-19-20(11-15)29-10-9-28-19/h3,8,11,13-14,16-17,22H,4-7,9-10,12H2,1-2H3,(H,23,27)/t16-,17+
• InChIKey: KYVQLZNROKSUCP-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: N-(propan-2-yl)-1-[(1s,4s)-4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-isopropyl-1-[(1s,4s)-4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]cyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-{cis-4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]cyclohexyl}-N-isopropyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.847952
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9810935
• LogD (pH = 7.4): -0.1726211
• Log P: 2.1478937
• 摩尔折射率: 120.7747 cm^3
• 极化性: 42.158024 Å^3
• 极化表面积: 90.3 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: 7
• 质子供体: 2
• Log P: 3.28
• LOG S: -4.23
• 极化表面积: 90.3 Å^2
• 可自由旋转的化学键: 5