1-[2-({[4-(1H-pyrazol-4-yl)phenyl]carbamoyl}amino)ethyl]piperidine-3-carboxamide

• ChemBase编号: 506169
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: C1(C(=O)N)CN(CCNC(=O)Nc2ccc(c3c[nH]nc3)cc2)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)c1c[nH]nc1)NCCN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C18H24N6O2/c19-17(25)14-2-1-8-24(12-14)9-7-20-18(26)23-16-5-3-13(4-6-16)15-10-21-22-11-15/h3-6,10-11,14H,1-2,7-9,12H2,(H2,19,25)(H,21,22)(H2,20,23,26)
• InChIKey: NWLWIJQUZCFXMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[4-(1H-pyrazol-4-yl)phenyl]carbamoyl}amino)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-({[4-(1H-pyrazol-4-yl)phenyl]carbamoyl}amino)ethyl]piperidine-3-carboxamide
• 别名: 1-{2-[({[4-(1H-pyrazol-4-yl)phenyl]amino}carbonyl)amino]ethyl}piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.356206
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -2.2725644
• LogD (pH = 7.4): -0.5045722
• Log P: 0.4932161
• 摩尔折射率: 101.3872 cm^3
• 极化性: 38.993534 Å^3
• 极化表面积: 116.14 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: 4
• Log P: 0.97
• LOG S: -2.63
• 极化表面积: 116.14 Å^2
• 可自由旋转的化学键: 6