3-cyclopropyl-5-[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 535377
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: c1(n2c(nc(c1)C(C)C)ccn2)N1Cc2c(n[nH]c2CC1)C1CC1
• Canonical SMILES: CC(c1cc(N2CCc3c(C2)c(n[nH]3)C2CC2)n2c(n1)ccn2)C
• InChI: InChI=1S/C18H22N6/c1-11(2)15-9-17(24-16(20-15)5-7-19-24)23-8-6-14-13(10-23)18(22-21-14)12-3-4-12/h5,7,9,11-12H,3-4,6,8,10H2,1-2H3,(H,21,22)
• InChIKey: HDLCANJAHRYZJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-5-[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-cyclopropyl-5-{5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-cyclopropyl-5-(5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.690062
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8950424
• LogD (pH = 7.4): 2.8961966
• Log P: 2.8962114
• 摩尔折射率: 104.8366 cm^3
• 极化性: 34.799534 Å^3
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -3.96
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 3