(1S,3R)-3-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanamido]-N-cyclobutylcyclopentane-1-carboxamide

• ChemBase编号: 714978
• 分子式: C15H22ClN5O2
• 平均质量: 339.82048
• 单一同位素质量: 339.14620265
• SMILES: n1c(n[nH]c1CCC(=O)N[C@H]1C[C@@H](C(=O)NC2CCC2)CC1)Cl
• Canonical SMILES: O=C(N[C@@H]1CC[C@@H](C1)C(=O)NC1CCC1)CCc1[nH]nc(n1)Cl
• InChI: InChI=1S/C15H22ClN5O2/c16-15-19-12(20-21-15)6-7-13(22)17-11-5-4-9(8-11)14(23)18-10-2-1-3-10/h9-11H,1-8H2,(H,17,22)(H,18,23)(H,19,20,21)/t9-,11+/m0/s1
• InChIKey: CDMSWOZLXJXBII-GXSJLCMTSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanamido]-N-cyclobutylcyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-[3-(5-chloro-2H-1,2,4-triazol-3-yl)propanamido]-N-cyclobutylcyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-{[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]amino}-N-cyclobutylcyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 8.37556
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.76786983
• LogD (pH = 7.4): 0.7258841
• Log P: 0.76843446
• 摩尔折射率: 87.6552 cm^3
• 极化性: 33.26992 Å^3
• 极化表面积: 99.77 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: 3
• Log P: -0.08
• LOG S: -2.92
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 6