N-cyclopropyl-1-[(1s,4s)-4-[3-(4-methylphenyl)propanamido]cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 527095
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](NC(=O)CCc2ccc(cc2)C)CC1)C(=O)NC1CC1
• Canonical SMILES: O=C(N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NC1CC1)CCc1ccc(cc1)C
• InChI: InChI=1S/C22H29N5O2/c1-15-2-4-16(5-3-15)6-13-21(28)23-17-9-11-19(12-10-17)27-14-20(25-26-27)22(29)24-18-7-8-18/h2-5,14,17-19H,6-13H2,1H3,(H,23,28)(H,24,29)/t17-,19+
• InChIKey: CKEGMIHSZWRVKH-IZAXUBKRSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[(1s,4s)-4-[3-(4-methylphenyl)propanamido]cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[(1s,4s)-4-[3-(4-methylphenyl)propanamido]cyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopropyl-1-(cis-4-{[3-(4-methylphenyl)propanoyl]amino}cyclohexyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.836152
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8628075
• LogD (pH = 7.4): 2.862794
• Log P: 2.862808
• 摩尔折射率: 122.2818 cm^3
• 极化性: 42.243618 Å^3
• 极化表面积: 88.91 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: 5
• 质子供体: 2
• Log P: 1.29
• LOG S: -6.24
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 7