N-[1-(pyrrolidine-1-carbonyl)azepan-3-yl]-3-(trimethyl-1H-pyrazol-1-yl)propanamide

• ChemBase编号: 324775
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: n1(nc(c(c1C)C)C)CCC(=O)NC1CN(C(=O)N2CCCC2)CCCC1
• Canonical SMILES: O=C(NC1CCCCN(C1)C(=O)N1CCCC1)CCn1nc(c(c1C)C)C
• InChI: InChI=1S/C20H33N5O2/c1-15-16(2)22-25(17(15)3)13-9-19(26)21-18-8-4-5-12-24(14-18)20(27)23-10-6-7-11-23/h18H,4-14H2,1-3H3,(H,21,26)
• InChIKey: DQXXWCBRNWOIII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(pyrrolidine-1-carbonyl)azepan-3-yl]-3-(trimethyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-[1-(pyrrolidine-1-carbonyl)azepan-3-yl]-3-(trimethylpyrazol-1-yl)propanamide
• 别名: N-[1-(pyrrolidin-1-ylcarbonyl)azepan-3-yl]-3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.65782
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0497677
• LogD (pH = 7.4): 1.0524303
• Log P: 1.0524644
• 摩尔折射率: 117.3603 cm^3
• 极化性: 40.320683 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.59
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4