N-[(3R,4S)-4-cyclopropyl-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-3-yl]cyclohexanecarboxamide

• ChemBase编号: 516288
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: c1(ncnn1CC)CN1C[C@@H]([C@@H](NC(=O)C2CCCCC2)C1)C1CC1
• Canonical SMILES: CCn1ncnc1CN1C[C@@H]([C@H](C1)C1CC1)NC(=O)C1CCCCC1
• InChI: InChI=1S/C19H31N5O/c1-2-24-18(20-13-21-24)12-23-10-16(14-8-9-14)17(11-23)22-19(25)15-6-4-3-5-7-15/h13-17H,2-12H2,1H3,(H,22,25)/t16-,17+/m1/s1
• InChIKey: NKJLAXINZILDSX-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-3-yl]cyclohexanecarboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-yl]cyclohexanecarboxamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-pyrrolidinyl}cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.489609
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.756442
• LogD (pH = 7.4): 1.848447
• Log P: 1.9167097
• 摩尔折射率: 109.68 cm^3
• 极化性: 38.030575 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 2.09
• LOG S: -3.5
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6