N-[(3S,4R)-4-(4-methylphenyl)-1-[2-(1H-1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]cyclopropanecarboxamide

• ChemBase编号: 765319
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: N1(C(=O)Cn2ncnc2)C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C
• Canonical SMILES: O=C(C1CC1)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)Cn1cncn1
• InChI: InChI=1S/C19H23N5O2/c1-13-2-4-14(5-3-13)16-8-23(18(25)10-24-12-20-11-21-24)9-17(16)22-19(26)15-6-7-15/h2-5,11-12,15-17H,6-10H2,1H3,(H,22,26)/t16-,17+/m0/s1
• InChIKey: GCOSGYOZOFSNHZ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methylphenyl)-1-[2-(1H-1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methylphenyl)-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]cyclopropanecarboxamide
• 别名: N-[(3S*,4R*)-4-(4-methylphenyl)-1-(1H-1,2,4-triazol-1-ylacetyl)-3-pyrrolidinyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.222145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7091841
• LogD (pH = 7.4): 0.7093863
• Log P: 0.70938885
• 摩尔折射率: 108.7477 cm^3
• 极化性: 37.007458 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.38
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5