3-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-4-phenyl-1H-pyrazol-5-amine

• ChemBase编号: 586862
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(c(c([nH]n1)N)c1ccccc1)C(=O)N1C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1n[nH]c(c1c1ccccc1)N)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C21H27N5O/c22-20-18(16-4-2-1-3-5-16)19(23-24-20)21(27)26-12-15-8-9-17(13-26)25(11-15)10-14-6-7-14/h1-5,14-15,17H,6-13H2,(H3,22,23,24)/t15-,17-/m1/s1
• InChIKey: WFNZOITYYSJGGU-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-4-phenyl-1H-pyrazol-5-amine
• IUPAC传统名: 5-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-4-phenyl-2H-pyrazol-3-amine
• 别名: 3-{[(1R*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-4-phenyl-1H-pyrazol-5-amine

理论计算性质

JChem

• Acid pKa: 12.258524
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1491275
• LogD (pH = 7.4): 0.43001777
• Log P: 2.0666459
• 摩尔折射率: 107.1486 cm^3
• 极化性: 41.666767 Å^3
• 极化表面积: 78.25 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: 3
• 质子供体: 2
• Log P: 1.28
• LOG S: -2.96
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 4