1-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 451509
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)N1CCC(CC1)(CN1CCCC1)O
• Canonical SMILES: OC1(CCN(CC1)c1cc(nc2n1ncc2)c1ccccc1)CN1CCCC1
• InChI: InChI=1S/C22H27N5O/c28-22(17-25-12-4-5-13-25)9-14-26(15-10-22)21-16-19(18-6-2-1-3-7-18)24-20-8-11-23-27(20)21/h1-3,6-8,11,16,28H,4-5,9-10,12-15,17H2
• InChIKey: KQXGVLAEZNIQMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• 别名: 1-(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-4-(1-pyrrolidinylmethyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.328903
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.91099066
• LogD (pH = 7.4): -0.007169686
• Log P: 2.5496535
• 摩尔折射率: 121.3937 cm^3
• 极化性: 43.59398 Å^3
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -3.39
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 4