1-(carbamoylmethyl)-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methylpiperidine-3-carboxamide

• ChemBase编号: 848398
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)C1CN(CC(=O)N)CCC1)C
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C18H29N5O2/c1-22(11-16-14-7-3-2-4-8-15(14)20-21-16)18(25)13-6-5-9-23(10-13)12-17(19)24/h13H,2-12H2,1H3,(H2,19,24)(H,20,21)
• InChIKey: CXCSCCCSNNOACP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methylpiperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methylpiperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methylpiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.273459
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5346764
• LogD (pH = 7.4): 0.120914474
• Log P: 0.5016833
• 摩尔折射率: 97.6309 cm^3
• 极化性: 37.1047 Å^3
• 极化表面积: 95.32 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: 2
• Log P: 0.92
• LOG S: -2.52
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 5