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

• ChemBase编号: 763079
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: n1(nc(c(c1C)C)C)CCC(=O)N[C@@H]1[C@H](NC2CCCCC2)CC1
• Canonical SMILES: O=C(N[C@H]1CC[C@H]1NC1CCCCC1)CCn1nc(c(c1C)C)C
• InChI: InChI=1S/C19H32N4O/c1-13-14(2)22-23(15(13)3)12-11-19(24)21-18-10-9-17(18)20-16-7-5-4-6-8-16/h16-18,20H,4-12H2,1-3H3,(H,21,24)/t17-,18+/m1/s1
• InChIKey: YKIQSENLJUNKLM-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.800495
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8810977
• LogD (pH = 7.4): -0.131458
• Log P: 2.337387
• 摩尔折射率: 107.8667 cm^3
• 极化性: 37.640427 Å^3
• 极化表面积: 58.95 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: 2
• Log P: 2.3
• LOG S: -3.59
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6