N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide

• ChemBase编号: 373919
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: n1[nH]c(c(c1CCC(=O)N[C@@H]1[C@H](NC2CCCCC2)CC1)C)C
• Canonical SMILES: O=C(N[C@H]1CC[C@H]1NC1CCCCC1)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C18H30N4O/c1-12-13(2)21-22-15(12)10-11-18(23)20-17-9-8-16(17)19-14-6-4-3-5-7-14/h14,16-17,19H,3-11H2,1-2H3,(H,20,23)(H,21,22)/t16-,17+/m1/s1
• InChIKey: NHULTGXWWBXYOW-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide
• IUPAC传统名: N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide
• 别名: N-[(1S*,2R*)-2-(cyclohexylamino)cyclobutyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.457201
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.8924497
• LogD (pH = 7.4): -0.1452361
• Log P: 2.3235776
• 摩尔折射率: 92.76 cm^3
• 极化性: 35.878323 Å^3
• 极化表面积: 69.81 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: 3
• 质子供体: 3
• Log P: 1.8
• LOG S: -3.06
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6