N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1-[4-(furan-2-yl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 602898
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n1(c(c(cn1)C(=O)NC[C@@H]1[C@H]2C=C[C@H](C2)C1)C)c1nc(c2occc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C)c1nccc(n1)c1ccco1)NC[C@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C21H21N5O2/c1-13-17(20(27)23-11-16-10-14-4-5-15(16)9-14)12-24-26(13)21-22-7-6-18(25-21)19-3-2-8-28-19/h2-8,12,14-16H,9-11H2,1H3,(H,23,27)/t14-,15+,16-/m1/s1
• InChIKey: GDHYVWMDJWQFFA-OWCLPIDISA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1-[4-(furan-2-yl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1-[4-(furan-2-yl)pyrimidin-2-yl]-5-methylpyrazole-4-carboxamide
• 别名: N-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1-[4-(2-furyl)-2-pyrimidinyl]-5-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.586974
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.599636
• LogD (pH = 7.4): 2.599645
• Log P: 2.5996451
• 摩尔折射率: 106.8655 cm^3
• 极化性: 40.419956 Å^3
• 极化表面积: 85.84 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: 6
• 质子供体: 1
• Log P: 2.91
• LOG S: -6.01
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5