5-cyclopropyl-1-[4-(furan-2-yl)pyrimidin-2-yl]-N-[2-(4-phenylpiperidin-1-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 659147
• 分子式: C28H30N6O2
• 平均质量: 482.5768
• 单一同位素质量: 482.24302423
• SMILES: n1(c(c(cn1)C(=O)NCCN1CCC(CC1)c1ccccc1)C1CC1)c1nc(c2occc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1nccc(n1)c1ccco1)NCCN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C28H30N6O2/c35-27(29-14-17-33-15-11-21(12-16-33)20-5-2-1-3-6-20)23-19-31-34(26(23)22-8-9-22)28-30-13-10-24(32-28)25-7-4-18-36-25/h1-7,10,13,18-19,21-22H,8-9,11-12,14-17H2,(H,29,35)
• InChIKey: CYYMUCSXPAYXCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-[4-(furan-2-yl)pyrimidin-2-yl]-N-[2-(4-phenylpiperidin-1-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(furan-2-yl)pyrimidin-2-yl]-N-[2-(4-phenylpiperidin-1-yl)ethyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(2-furyl)-2-pyrimidinyl]-N-[2-(4-phenyl-1-piperidinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.474265
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3884213
• LogD (pH = 7.4): 3.156617
• Log P: 3.895143
• 摩尔折射率: 139.308 cm^3
• 极化性: 53.547157 Å^3
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.16
• LOG S: -7.11
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 8