(1S,3R)-3-amino-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}cyclopentane-1-carboxamide

• ChemBase编号: 507148
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: n1c(n[nH]c1CCNC(=O)[C@@H]1C[C@H](N)CC1)c1cnccc1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C15H20N6O/c16-12-4-3-10(8-12)15(22)18-7-5-13-19-14(21-20-13)11-2-1-6-17-9-11/h1-2,6,9-10,12H,3-5,7-8,16H2,(H,18,22)(H,19,20,21)/t10-,12+/m0/s1
• InChIKey: WZPPTCKXQMZGBX-CMPLNLGQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-{2-[3-(3-pyridinyl)-1H-1,2,4-triazol-5-yl]ethyl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 7.982898
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.9307451
• LogD (pH = 7.4): -1.9816308
• Log P: -1.3703012
• 摩尔折射率: 94.0455 cm^3
• 极化性: 32.375206 Å^3
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.52
• LOG S: -2.26
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 5