(1R,3S)-3-[1-(5-chloro-2-methoxyphenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]cyclopentan-1-amine

• ChemBase编号: 635842
• 分子式: C17H20ClN7O
• 平均质量: 373.84
• 单一同位素质量: 373.14178598
• SMILES: n1(c(nc(n1)Cn1ncnc1)[C@@H]1C[C@H](N)CC1)c1cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1n1nc(nc1[C@H]1CC[C@H](C1)N)Cn1cncn1)Cl
• InChI: InChI=1S/C17H20ClN7O/c1-26-15-5-3-12(18)7-14(15)25-17(11-2-4-13(19)6-11)22-16(23-25)8-24-10-20-9-21-24/h3,5,7,9-11,13H,2,4,6,8,19H2,1H3/t11-,13+/m0/s1
• InChIKey: GXWLELZZUADCLC-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-[1-(5-chloro-2-methoxyphenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]cyclopentan-1-amine
• IUPAC传统名: (1R,3S)-3-[2-(5-chloro-2-methoxyphenyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]cyclopentan-1-amine
• 别名: (1R*,3S*)-3-[1-(5-chloro-2-methoxyphenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]cyclopentanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4123377
• LogD (pH = 7.4): -0.9276147
• Log P: 1.7891842
• 摩尔折射率: 111.4315 cm^3
• 极化性: 38.143703 Å^3
• 极化表面积: 96.67 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: 6
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.03
• 极化表面积: 96.67 Å^2
• 可自由旋转的化学键: 5