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

• ChemBase编号: 764919
• 分子式: C27H30N6O3
• 平均质量: 486.5655
• 单一同位素质量: 486.23793885
• SMILES: n1(c(c(cn1)C(=O)NCCN1CCC(CC1)c1ccccc1)COC)c1nc(c2occc2)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1ccco1)C(=O)NCCN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C27H30N6O3/c1-35-19-24-22(18-30-33(24)27-29-12-9-23(31-27)25-8-5-17-36-25)26(34)28-13-16-32-14-10-21(11-15-32)20-6-3-2-4-7-20/h2-9,12,17-18,21H,10-11,13-16,19H2,1H3,(H,28,34)
• InChIKey: LYNUKIVKNPXXQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.024693
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5988038
• LogD (pH = 7.4): 2.363143
• Log P: 3.0675902
• 摩尔折射率: 138.4095 cm^3
• 极化性: 53.199512 Å^3
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.53
• LOG S: -5.87
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 8