1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

• ChemBase编号: 527511
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: n1[nH]c2c(c1CCC(=O)N1CC(c3[nH]ncc3)CCC1)CCCC2
• Canonical SMILES: O=C(N1CCCC(C1)c1ccn[nH]1)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C18H25N5O/c24-18(8-7-17-14-5-1-2-6-16(14)21-22-17)23-11-3-4-13(12-23)15-9-10-19-20-15/h9-10,13H,1-8,11-12H2,(H,19,20)(H,21,22)
• InChIKey: TUTJJCQNBQMDOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• IUPAC传统名: 1-[3-(2H-pyrazol-3-yl)piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• 别名: 3-{3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propyl}-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• Acid pKa: 13.543878
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5490437
• LogD (pH = 7.4): 1.5493927
• Log P: 1.5493975
• 摩尔折射率: 94.6882 cm^3
• 极化性: 35.235783 Å^3
• 极化表面积: 77.67 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: 2.39
• LOG S: -3.63
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4